CID 39632

Brn 1038238

Structural Information

Molecular Formula
C21H18FNO3
SMILES
C1CCC2=C(C(C1)C(=O)C3=CC(=CC=C3)F)C4=CC5=C(C=C4N2)OCO5
InChI
InChI=1S/C21H18FNO3/c22-13-5-3-4-12(8-13)21(24)14-6-1-2-7-16-20(14)15-9-18-19(26-11-25-18)10-17(15)23-16/h3-5,8-10,14,23H,1-2,6-7,11H2
InChIKey
KJXHJMIYSSBZDU-UHFFFAOYSA-N
Compound name
13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(3-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.12708 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13436 183.9
[M+Na]+ 374.11630 194.7
[M+NH4]+ 369.16090 191.1
[M+K]+ 390.09024 192.6
[M-H]- 350.11980 188.3
[M+Na-2H]- 372.10175 185.9
[M]+ 351.12653 186.7
[M]- 351.12763 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.